4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid

C12H11ClN2O4S — CID 139557966

IUPAC4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nnc(-c2ccc(Cl)cc2O)o1
InChIInChI=1S/C12H11ClN2O4S/c13-7-3-4-8(9(16)6-7)11-14-15-12(19-11)20-5-1-2-10(17)18/h3-4,6,16H,1-2,5H2,(H,17,18)
InChIKeyJPKWLPXGDRPCOG-UHFFFAOYSA-N
MW314.75 g/mol
LogP3.05
Rot. Bonds6

About 4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid

4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 139557966) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is 4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
PubChem CID139557966
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Name4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nnc(-c2ccc(Cl)cc2O)o1
InChIInChI=1S/C12H11ClN2O4S/c13-7-3-4-8(9(16)6-7)11-14-15-12(19-11)20-5-1-2-10(17)18/h3-4,6,16H,1-2,5H2,(H,17,18)
InChIKeyJPKWLPXGDRPCOG-UHFFFAOYSA-N
XLogP3.05
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568657
4-[[5-(2-chloro-4-cyclopropyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557969
3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 118355081
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 861511
tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557940
4-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568659
methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557948
4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557932
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7023539
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861507
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4254101
2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 79749730

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (CID 139557966) is 4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is O=C(O)CCCSc1nnc(-c2ccc(Cl)cc2O)o1.
What is the InChIKey of 4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is JPKWLPXGDRPCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S/c13-7-3-4-8(9(16)6-7)11-14-15-12(19-11)20-5-1-2-10(17)18/h3-4,6,16H,1-2,5H2,(H,17,18).
What are the key properties of 4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 314.75 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 139557966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).